MMsINC Database Search


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MMsINC code: MMs03315111

Type: Neutral
Formula: C₁₆H₁₂N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(c2ccc(cc2)C)C1=S

InChI:

InChI=1/C16H12N2OS2/c1-11-5-7-13(8-6-11)18-15(19)14(21-16(18)20)10-12-4-2-3-9-17-12/h2-10H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.402 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -5.43051	SlogP: 3.79582	Reactive groups: 0

Topological Properties
Globularity: 0.0533675	Sterimol/B1: 3.22124	Sterimol/B2: 3.43887	Sterimol/B3: 3.45827
Sterimol/B4: 7.77111	Sterimol/L: 15.3986

Surface and Volume Properties
Accessible surface: 524.67	Positive charged surface: 267.557	Negative charged surface: 257.113	Volume: 285
Hydrophobic surface: 393.394	Hydrophilic surface: 131.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.